[
  {
    "molid": "mol37868",
    "smiles": "Cc1cc[n+](CCC[n+]2ccc(C=NO)cc2)cc1",
    "microspecies": [
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cc1cc[n+](CCC[n+]2ccc(C=N[O-])cc2)cc1",
        "std_free_energy": -2.4324066638946533,
        "relative_population": 0.9922534995076322
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "Cc1cc[n+](CCC[n+]2ccc(C=NO)cc2)cc1",
        "std_free_energy": -6.112536430358887,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.25,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]